ChemSpider 2D Image | 1,7-Dimethyl-9-(2-methylphenyl)-3-[(2E)-3-phenyl-2-propen-1-yl]-6,7,8,9-tetrahydropyrimido[2,1-f]purine-2,4(1H,3H)-dione | C26H27N5O2

1,7-Dimethyl-9-(2-methylphenyl)-3-[(2E)-3-phenyl-2-propen-1-yl]-6,7,8,9-tetrahydropyrimido[2,1-f]purine-2,4(1H,3H)-dione

  • Molecular FormulaC26H27N5O2
  • Average mass441.525 Da
  • Monoisotopic mass441.216461 Da
  • ChemSpider ID11094857

  • Double-bond stereo - Double-bond stereo

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

1,7-Dimethyl-9-(2-methylphenyl)-3-[(2E)-3-phenyl-2-propen-1-yl]-6,7,8,9-tetrahydropyrimido[2,1-f]purin-2,4(1H,3H)-dion [German] [ACD/IUPAC Name]
1,7-Dimethyl-9-(2-methylphenyl)-3-[(2E)-3-phenyl-2-propen-1-yl]-6,7,8,9-tetrahydropyrimido[2,1-f]purine-2,4(1H,3H)-dione [ACD/IUPAC Name]
1,7-Diméthyl-9-(2-méthylphényl)-3-[(2E)-3-phényl-2-propén-1-yl]-6,7,8,9-tétrahydropyrimido[2,1-f]purine-2,4(1H,3H)-dione [French] [ACD/IUPAC Name]
Pyrimido[2,1-f]purine-2,4(1H,3H)-dione, 6,7,8,9-tetrahydro-1,7-dimethyl-9-(2-methylphenyl)-3-[(2E)-3-phenyl-2-propen-1-yl]- [ACD/Index Name]
1,7-dimethyl-9-(2-methylphenyl)-3-[(2E)-3-phenylprop-2-en-1-yl]-1H,2H,3H,4H,6H,7H,8H,9H-pyrimido[1,2-g]purine-2,4-dione
3-cinnamyl-1,7-dimethyl-9-(o-tolyl)-6,7,8,9-tetrahydropyrimido[2,1-f]purine-2,4(1H,3H)-dione
877618-02-5 [RN]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.3±0.1 g/cm3
Boiling Point: 659.6±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 97.1±3.0 kJ/mol
Flash Point: 352.7±34.3 °C
Index of Refraction: 1.668
Molar Refractivity: 129.7±0.5 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 5.11
ACD/LogD (pH 5.5): 4.56
ACD/BCF (pH 5.5): 1722.51
ACD/KOC (pH 5.5): 7163.45
ACD/LogD (pH 7.4): 4.57
ACD/BCF (pH 7.4): 1763.22
ACD/KOC (pH 7.4): 7332.74
Polar Surface Area: 62 Å2
Polarizability: 51.4±0.5 10-24cm3
Surface Tension: 50.8±7.0 dyne/cm
Molar Volume: 348.0±7.0 cm3

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  4.11

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  642.87  (Adapted Stein & Brown method)
    Melting Pt (deg C):  279.34  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.56E-015  (Modified Grain method)
    Subcooled liquid VP: 5.52E-012 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.5183
       log Kow used: 4.11 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.044218 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Imides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.33E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.595E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.11  (KowWin est)
  Log Kaw used:  -12.523  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.633
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7201
   Biowin2 (Non-Linear Model)     :   0.2922
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1706  (months      )
   Biowin4 (Primary Survey Model) :   3.1471  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3715
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6572
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  7.36E-010 Pa (5.52E-012 mm Hg)
  Log Koa (Koawin est  ): 16.633
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.08E+003 
       Octanol/air (Koa) model:  1.05E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 283.1978 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 290.7978 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =   27.193 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =   26.483 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.000000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    13.825000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =   235.748 Min (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =   119.366 Min (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.247E+005
      Log Koc:  5.352 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.467 (BCF = 292.8)
       log Kow used: 4.11 (estimated)

 Volatilization from Water:
    Henry LC:  7.33E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.678E+011  hours   (6.993E+009 days)
    Half-Life from Model Lake : 1.831E+012  hours   (7.629E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              35.33  percent
    Total biodegradation:        0.36  percent
    Total sludge adsorption:    34.97  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.00701         0.737        1000       
   Water     9.99            1.44e+003    1000       
   Soil      86.1            2.88e+003    1000       
   Sediment  3.91            1.3e+004     0          
     Persistence Time: 2.36e+003 hr

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